Electronic structure of polymerized fullerene

摘要

Transformation of fullerene C_(60) electronic structure caused by the polymerization was studied using an empirical tight-binding approach including both #sigma# and #pi# electrons. Linear chain, two-dimensional layers of tetragonal and rhombohedral phases, and cubic structure of the polymerized C_(60) were calculated, in which the distorted C_(60) cages are connected with four-membered rings. The solids are found to be semiconductors with the narrowest energy gap of 0.58 eV for hexagonal layer of the rhombohedral phase. One-dimensional polymer has lowest energy in the considered series, while it is less stable than free C_(60) molecules. The orbitals provided #sigma#bonding between C_(60) cages positioned at roughly 9 eV below the Fermi level.